2-(2-{4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethyl)pyridine

• ChemBase编号: 609099
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(ncc(c1)C1=CCN(CCc2ncccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C1=CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C22H24N4O/c1-27-22-8-3-2-7-21(22)26-17-19(16-24-26)18-9-13-25(14-10-18)15-11-20-6-4-5-12-23-20/h2-9,12,16-17H,10-11,13-15H2,1H3
• InChIKey: AZZONFOGFBNPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethyl)pyridine
• IUPAC传统名: 2-(2-{4-[1-(2-methoxyphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}ethyl)pyridine
• 别名: 2-{2-[4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]ethyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53909516
• LogD (pH = 7.4): 2.316035
• Log P: 3.1038525
• 摩尔折射率: 108.9275 cm^3
• 极化性: 42.10096 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -2.44
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6